PubChemLite - N-(2-sulfothioethyl)-1,1,2,2-tetrahydroperfluorooctylurethane, sodium salt (C13H14F13NO5S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NCC(CCSS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C13H14F13NO5S2/c1-2-32-7(28)27-5-6(3-4-33-34(29,30)31)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6H,2-5H2,1H3,(H,27,28)(H,29,30,31)

InChIKey

UYUOZBNZXQYEJL-UHFFFAOYSA-N

Compound name

7-[(ethoxycarbonylamino)methyl]-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-sulfosulfanylnonane

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	576.01784	190.7
[M+Na]+	597.99978	193.0
[M-H]-	574.00328	195.4
[M+NH4]+	593.04438	199.2
[M+K]+	613.97372	200.5
[M+H-H2O]+	558.00782	180.1
[M+HCOO]-	620.00876	202.8
[M+CH3COO]-	634.02441	242.2
[M+Na-2H]-	595.98523	184.8
[M]+	575.01001	190.8
[M]-	575.01111	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.01784

190.7

[M+Na]+

597.99978

193.0

[M-H]-

574.00328

195.4

[M+NH4]+

593.04438

199.2

[M+K]+

613.97372

200.5

[M+H-H2O]+

558.00782

180.1

[M+HCOO]-

620.00876

202.8

[M+CH3COO]-

634.02441

242.2

[M+Na-2H]-

595.98523

184.8

[M]+

575.01001

190.8

[M]-

575.01111

190.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-(2-sulfothioethyl)-1,1,2,2-tetrahydroperfluorooctylurethane, sodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe